Closed richardjgowers closed 8 months ago
Hello @richardjgowers! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
gufe/visualization/mapping_visualization.py
:Line 135:80: E501 line too long (80 > 79 characters) Line 159:80: E501 line too long (80 > 79 characters)
All modified and coverable lines are covered by tests :white_check_mark:
Comparison is base (
1f77481
) 99.22% compared to head (1de370a
) 99.22%.
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previously would independently calculate 2D vis for each molecule, then RMS align these
now constrains second molecule's 2d representation to match that of the first molecule
overall improves the 2d vis generated, esp. when dealing with rotamers
before: (here atom 9L maps to atom 9R. rdkit however assigns a more traditional sulfonamide layout)
after: (atom 9L & 9R are constrained. This results in the H's having less layout room, but makes it clear why they didn't map)